ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate

C13H12N4O2 — CID 160913446

IUPACethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)-c1ncnn1C=CN2
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)9-3-4-11-10(7-9)12-15-8-16-17(12)6-5-14-11/h3-8,14H,2H2,1H3
InChIKeyWZEBDZPBPPGALX-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.98
Rot. Bonds2

About ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate

ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate (PubChem CID 160913446) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate.

Molecular Properties

Compound Nameethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate
PubChem CID160913446
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Nameethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)-c1ncnn1C=CN2
InChIInChI=1S/C13H12N4O2/c1-2-19-13(18)9-3-4-11-10(7-9)12-15-8-16-17(12)6-5-14-11/h3-8,14H,2H2,1H3
InChIKeyWZEBDZPBPPGALX-UHFFFAOYSA-N
XLogP1.98
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate?
The IUPAC name of ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate (CID 160913446) is ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate.
What is the SMILES notation for ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate?
The canonical SMILES for ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate is CCOC(=O)c1ccc2c(c1)-c1ncnn1C=CN2.
What is the InChIKey of ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate?
The InChIKey is WZEBDZPBPPGALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-2-19-13(18)9-3-4-11-10(7-9)12-15-8-16-17(12)6-5-14-11/h3-8,14H,2H2,1H3.
What are the key properties of ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate?
ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7H-[1,2,4]triazolo[1,5-d][1,4]benzodiazepine-10-carboxylate is sourced from PubChem (CID 160913446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).